ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 327422
• 分子式: C22H31FN2O
• 平均质量: 358.4927432
• 单一同位素质量: 358.24204184
• SMILES: c1(oc(cc1)C)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1ccc(o1)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H31FN2O/c1-3-24(17-22-10-9-18(2)26-22)15-20-7-5-12-25(16-20)13-11-19-6-4-8-21(23)14-19/h4,6,8-10,14,20H,3,5,7,11-13,15-17H2,1-2H3
• InChIKey: HVUNNAAGILCBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-[(5-methyl-2-furyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9758758
• LogD (pH = 7.4): 1.8057
• Log P: 4.2160583
• 摩尔折射率: 106.6442 cm^3
• 极化性: 40.704292 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.93
• LOG S: -3.46
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 7